ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate

C23H27FN2O4S — CID 46101719

IUPACethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(OC)c(F)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H27FN2O4S/c1-4-29-12-6-11-26-20-9-8-17(22(27)30-5-2)14-19(20)25-23(26)31-15-16-7-10-21(28-3)18(24)13-16/h7-10,13-14H,4-6,11-12,15H2,1-3H3
InChIKeyWGWNTNZISVDREF-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.08
Rot. Bonds11

About ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101719) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101719
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Nameethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(OC)c(F)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H27FN2O4S/c1-4-29-12-6-11-26-20-9-8-17(22(27)30-5-2)14-19(20)25-23(26)31-15-16-7-10-21(28-3)18(24)13-16/h7-10,13-14H,4-6,11-12,15H2,1-3H3
InChIKeyWGWNTNZISVDREF-UHFFFAOYSA-N
XLogP5.08
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 46101719) is ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate is CCOCCCn1c(SCc2ccc(OC)c(F)c2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is WGWNTNZISVDREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-4-29-12-6-11-26-20-9-8-17(22(27)30-5-2)14-19(20)25-23(26)31-15-16-7-10-21(28-3)18(24)13-16/h7-10,13-14H,4-6,11-12,15H2,1-3H3.
What are the key properties of ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).